2-difluoromethanesulfonamido-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 244629
• Molecular Formular: C8H8ClF2NO5S2
• Molecular Mass: 335.7326264
• Monoisotopic Mass: 334.95004848
• SMILES: S(=O)(=O)(Nc1c(S(=O)(=O)Cl)ccc(c1)OC)C(F)F
• Canonical SMILES: COc1ccc(c(c1)NS(=O)(=O)C(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClF2NO5S2/c1-17-5-2-3-7(18(9,13)14)6(4-5)12-19(15,16)8(10)11/h2-4,8,12H,1H3
• InChIKey: NQMGGBQARADVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-difluoromethanesulfonamido-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-difluoromethanesulfonamido-4-methoxybenzenesulfonyl chloride
• Synonyms: 2-difluoromethanesulfonamido-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22628558
• PubChem SID: 164300539
• PubChem CID: 71757552

CALCULATED PROPERTIES

• Acid pKa: 3.0316176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80192167
• LogD (pH = 7.4): 0.79075944
• Log P: 1.7335781
• Molar Refractivity: 63.8002 cm^3
• Polarizability: 26.045776 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.037

Product Information

• Purity: 95%